title: Pressure-driven phase transitions in TiOCl and the family (Ca, Sr, Ba)Fe2As2.
abstract: Motivated by recent experimental measurements on pressure-driven phase transitions in Mott insulators as well as the new iron pnictide superconductors, we show that first principles Car-Parrinello molecular dynamics calculations are a powerful method to describe the microscopic origin of such transitions. We present results for (i) the pressure-induced insulator to metal phase transition in the prototypical Mott insulator TiOCl as well as (ii) the pressure-induced structural and magnetic phase transitions in the family of correlated metals AFe(2)As(2) (A = Ca, Sr, Ba). Comparison of our predictions with existing experimental results yields very good agreement.
authors.affiliation: Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 1, 60438 Frankfurt am Main, Germany.
authors.forename: Yu-Zhong
authors.initials: YZ
authors.lastname: Zhang
authors.forename: Ingo
authors.initials: I
authors.lastname: Opahle
authors.forename: Harald O
authors.initials: HO
authors.lastname: Jeschke
authors.forename: Roser
authors.initials: R
authors.lastname: Valentí